ID: ALA4102257

Max Phase: Preclinical

Molecular Formula: C31H32N2O4

Molecular Weight: 496.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)N[C@@H](c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C31H32N2O4/c34-27(22-21-23-13-5-1-6-14-23)33-28(24-15-7-2-8-16-24)29(30(35)32-26-19-11-4-12-20-26)37-31(36)25-17-9-3-10-18-25/h1-3,5-10,13-18,21-22,26,28-29H,4,11-12,19-20H2,(H,32,35)(H,33,34)/b22-21+/t28-,29+/m0/s1

Standard InChI Key:  MVFZKWNJZRYJTI-CYPLVWSNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 496.61

Molecular Weight (Monoisotopic): 496.2362

AlogP: 5.23

#Rotatable Bonds: 9

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.52

CX Basic pKa:

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -0.27

References

1. Konno H, Onuma T, Nitanai I, Wakabayashi M, Yano S, Teruya K, Akaji K..  (2017)  Synthesis and evaluation of phenylisoserine derivatives for the SARS-CoV 3CL protease inhibitor.,  27  (12): [PMID:28454669] [10.1016/j.bmcl.2017.04.056]

Source

Source(1):

• Scientific Literature